General Information of the Compound
| Compound ID |
CP0415070
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| Compound Name |
8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-(2-methylsulfanylethyl)-7H-purine-2,6-dione
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| Structure |
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| Formula |
C20H18F2N4O3S
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| Molecular Weight |
432.452
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| Canonical SMILES |
CSCCn1c(=O)n(Cc2ccco2)c2nc(Cc3c(F)cccc3F)[nH]c2c1=O
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| InChI |
InChI=1S/C20H18F2N4O3S/c1-30-9-7-25-19(27)17-18(26(20(25)28)11-12-4-3-8-29-12)24-16(23-17)10-13-14(21)5-2-6-15(13)22/h2-6,8H,7,9-11H2,1H3,(H,23,24)
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| InChIKey |
BTKPFKOQBYZHIU-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT01278, Adenosine receptor A2b